应用OECD QSAR工具箱软件计算化学品急性水生毒性参数

Khalidya Khizbulaevna Khamidulina, E. Tarasova, Mikhail Leonidovich Lastovetskiy
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摘要

介绍。经济合作与发展组织(OECD)开发了“QSAR工具箱”软件,可以根据物质的结构,利用数理统计方法预测(生态)毒性等化学物质的性质。这项工作的目的是研究OECD QSAR工具箱软件在计算化学品的急性水生毒性参数(LC50和EC50)方面的适用性,例如,根据GOST 32419-2013“化学产品分类”确定化学产品的危害等级。“一般要求”或为产品准备安全数据表。材料和方法。OECD QSAR工具箱软件版本4.4.1(目前为2021年8月),OECD,欧洲化学品管理局(ECHA),保加利亚布尔加斯大学数学化学实验室(主要软件开发人员)的文件,手册和网络研讨会,文章。结果的讨论。OECD QSAR工具箱软件版本4.4.1允许使用趋势分析和读取以及自动化和标准化工作流程计算化学品的急性水生毒性参数(LC50, EC50)。根据GOST 32419-2013的LC50和EC50实验数据,选取分子结构中官能团不同,属于不同危害等级的约50种化学品进行测试。将化学药品LC50和EC50计算值与实验数据进行比较。结论。OECD QSAR Toolbox软件4.1.1版可成功计算出pmephales promelas, 96 h的急性毒性参数LC50;LC50 (EC50),放线菌,96 h和LC50,大水蚤,48 h适用范围广泛的有机化合物,但不适用于无机物,有机金属化合物,聚合物分子,含金属离子的化学品。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Application of the OECD QSAR Toolbox software for calculating the parameters of acute aquatic toxicity of chemicals
Introduction. The Organization for Economic Cooperation and Development (OECD) has developed the QSAR Toolbox software, which allows predicting the properties of chemicals including (eco)toxic based on the structure of the substance using mathematical statistics methods. The purpose of this work was to study the applicability of the OECD QSAR Toolbox software for calculating the acute aquatic toxicity parameters (LC50 and EC50) of chemicals necessary, for example, to determine the hazard class of chemical products according to GOST 32419-2013 “Classification of chemical products. General requirements” or to prepare a safety data sheet for products. Materials and methods. The OECD QSAR Toolbox software version 4.4.1 (current for August 2021), documents, manuals and webinars of the OECD, the European Chemical Agency (ECHA), the Laboratory of Mathematical Chemistry of the University of Burgas, Bulgaria (the main software developer), articles. Discussion of the results. The OECD QSAR Toolbox software version 4.4.1 allows calculating the acute aquatic toxicity parameters (LC50, EC50) of chemicals using trend analysis and read across, as well as automated and standardized workflows. About 50 chemicals with experimental data of LC50 and EC50 belonging to different hazard classes according to GOST 32419-2013, with different functional groups in the structure of the molecule, were selected for testing. Calculated values of LC50 and EC50 of chemicals were compared with the experimental data. Conclusion. The OECD QSAR Toolbox software version 4.1.1 can be successfully used to calculate the acute toxicity parameters LC50, Pimephales promelas, 96 h; LC50 (EC50), Actinopterygii, 96 h and LC50, Daphnia magna, 48 h for a wide range of organic compounds, but is not applicable for inorganic substances, organometallic compounds, polymer molecules, chemicals containing metal ions.
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